Y. Wang et al. / Spectrochimica Acta Part A 79 (2011) 1475–1482
1481
Table 6
The calculated electric dipole moments (Debye), static polarizability components (a.u.), first hyperpolarizability components (a.u.) of HPHBI.
ꢁx
ꢁy
ꢁz
˛
xx
˛
yy
␣
zz
ˇxxx
ˇxxy
ˇxyy
ˇyyy
ˇxxz
ˇxyz
ˇyyz
ˇxzz
ˇyzz
ˇzzz
0.44
−1.31
0.04
310.0
145.9
58.4
−1897.2
−214.1
6.6
−85.5
−119.6
−60.9
−17.8
4.9
−10.0
0.2
trans configuration about central C=N bond with intramolecular
hydrogen bonding, and the adjacent molecules form wave-shaped
structure linked by strong intermolecular hydrogen bonding mech-
anism along b axis. The FT-IR and FT-Raman spectral bands are
precisely assigned to its molecular structure with the aid of the
theoretical calculations at B3LYP/6-31G(d) level, in which the
experimental and theoretical results support each other. Further-
more, theoretical calculations give the thermodynamic and NLO
properties for the compound. The total linear polarizability and
first-order hyperpolarizabilities calculated respectively present
3
25.378 A and 1.655 × 10−29 cm5/esu, which imply that the title
˚
compound might become a kind of good NLO material.
Acknowledgements
This work was supported by Natural Science Foundation of
China (No. 21073092), Jiangsu Planned Projects for Postdoctoral
Research Funds (No. 1001011C) and NUST Research Funding (No.
2010GJPY044). We also thank Qufu Normal University for Technical
Assistance.
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0
3
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˚
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3
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˚
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7. Conclusions
In the present work, the studied compound was synthesized
in one step by the condensation reaction of salicylaldehyde and
4-aminophenol in methanol solution. The crystal structure is con-
firmed by a single crystal XRD technique. The molecule adopts